To those using pwscf for first principles electrochemistry: I've been looking through the literature to see if anyone has been able to use DFT to estimate reversible intercalation electrode capacity. I've found DFT applied to the estimation of average voltage, stability, diffusivity,... but not capacity.
Can anyone point me to literature that deals with first principles capacity estimation; or is this work still to be done? Thank you, -Yaser Rehem Rehem Research & Consulting
